1-[4-(4-{[(1-benzothiophen-2-ylmethyl)(methyl)amino]methyl}phenoxy)piperidin-1-yl]-2-cyclopentylethan-1-one

• ChemBase编号: 654450
• 分子式: C29H36N2O2S
• 平均质量: 476.67334
• 单一同位素质量: 476.2497494
• SMILES: c1(sc2c(c1)cccc2)CN(Cc1ccc(OC2CCN(C(=O)CC3CCCC3)CC2)cc1)C
• Canonical SMILES: CN(Cc1cc2c(s1)cccc2)Cc1ccc(cc1)OC1CCN(CC1)C(=O)CC1CCCC1
• InChI: InChI=1S/C29H36N2O2S/c1-30(21-27-19-24-8-4-5-9-28(24)34-27)20-23-10-12-25(13-11-23)33-26-14-16-31(17-15-26)29(32)18-22-6-2-3-7-22/h4-5,8-13,19,22,26H,2-3,6-7,14-18,20-21H2,1H3
• InChIKey: GSCKOOPDHFXFOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-{[(1-benzothiophen-2-ylmethyl)(methyl)amino]methyl}phenoxy)piperidin-1-yl]-2-cyclopentylethan-1-one
• IUPAC传统名: 1-[4-(4-{[(1-benzothiophen-2-ylmethyl)(methyl)amino]methyl}phenoxy)piperidin-1-yl]-2-cyclopentylethanone
• 别名: (1-benzothien-2-ylmethyl)(4-{[1-(cyclopentylacetyl)-4-piperidinyl]oxy}benzyl)methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5105007
• LogD (pH = 7.4): 4.183986
• Log P: 5.6011443
• 摩尔折射率: 139.6993 cm^3
• 极化性: 55.69283 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.05
• LOG S: -6.09
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8